(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate

C36H28NO5+ — CID 10887023

IUPAC(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
SMILESCC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CC(=O)OCc3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H28NO5/c1-23-20-30(24(2)38)26-14-6-7-15-27(26)35(23)42-36(40)34-28-16-8-10-18-31(28)37(32-19-11-9-17-29(32)34)21-33(39)41-22-25-12-4-3-5-13-25/h3-20H,21-22H2,1-2H3/q+1
InChIKeyPBVJZORUNYOWMG-UHFFFAOYSA-N
MW554.62 g/mol
LogP6.91
Rot. Bonds7

About (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate

(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate (PubChem CID 10887023) has the molecular formula C36H28NO5+ and a molecular weight of 554.62 g/mol. Its IUPAC name is (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate.

Molecular Properties

Compound Name(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
PubChem CID10887023
Molecular FormulaC36H28NO5+
Molecular Weight554.62 g/mol
Exact Mass554.20
IUPAC Name(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate
SMILESCC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CC(=O)OCc3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C36H28NO5/c1-23-20-30(24(2)38)26-14-6-7-15-27(26)35(23)42-36(40)34-28-16-8-10-18-31(28)37(32-19-11-9-17-29(32)34)21-33(39)41-22-25-12-4-3-5-13-25/h3-20H,21-22H2,1-2H3/q+1
InChIKeyPBVJZORUNYOWMG-UHFFFAOYSA-N
XLogP6.91
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
1-(3,5-dimethyl-2-phenylmethoxyphenyl)ethanone
CID 70039438
[4-amino-2-(methoxymethyl)-6-methylphenyl] 10-(3-methylsulfanylpropyl)acridin-10-ium-9-carboxylate
CID 143686324
2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604
benzyl 2-(10-methylacridin-10-ium-9-yl)-2-oxoacetate
CID 89172589
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-dimethoxyphosphoryloxyacridine-9-carboxylate
CID 21043522
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
benzyl butanoate;propanoic acid
CID 175271849
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
CID 87323985
2,3,5-trimethyl-4-phenylmethoxybenzoyl chloride
CID 59202337

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate?
The IUPAC name of (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate (CID 10887023) is (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate.
What is the SMILES notation for (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate?
The canonical SMILES for (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate is CC(=O)c1cc(C)c(OC(=O)c2c3ccccc3[n+](CC(=O)OCc3ccccc3)c3ccccc23)c2ccccc12.
What is the InChIKey of (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate?
The InChIKey is PBVJZORUNYOWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28NO5/c1-23-20-30(24(2)38)26-14-6-7-15-27(26)35(23)42-36(40)34-28-16-8-10-18-31(28)37(32-19-11-9-17-29(32)34)21-33(39)41-22-25-12-4-3-5-13-25/h3-20H,21-22H2,1-2H3/q+1.
What are the key properties of (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate?
(4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate has a molecular weight of 554.62 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methylnaphthalen-1-yl) 10-(2-oxo-2-phenylmethoxyethyl)acridin-10-ium-9-carboxylate is sourced from PubChem (CID 10887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).